triphenyl[(3,4,5-trimethoxyphenyl)methyl]phosphanium

• ChemBase ID: 116890
• Molecular Formular: C28H28O3P+
• Molecular Mass: 443.493881
• Monoisotopic Mass: 443.17760639
• SMILES: [P+](Cc1cc(c(c(c1)OC)OC)OC)(c1ccccc1)(c1ccccc1)c1ccccc1
• Canonical SMILES: COc1cc(cc(c1OC)OC)C[P+](c1ccccc1)(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C28H28O3P/c1-29-26-19-22(20-27(30-2)28(26)31-3)21-32(23-13-7-4-8-14-23,24-15-9-5-10-16-24)25-17-11-6-12-18-25/h4-20H,21H2,1-3H3/q+1
• InChIKey: QZIICHLCCKVZOF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: triphenyl[(3,4,5-trimethoxyphenyl)methyl]phosphanium
• IUPAC Traditional name: triphenyl[(3,4,5-trimethoxyphenyl)methyl]phosphanium
• Synonyms: triphenyl(3,4,5-trimethoxybenzyl)phosphonium bromide

Database IDs

• MDL Number: MFCD03452736
• PubChem SID: 162102455
• PubChem CID: 370918

CALCULATED PROPERTIES

• Acid pKa: 16.326675
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 5.87925
• LogD (pH = 7.4): 5.87925
• Log P: 5.87925
• Molar Refractivity: 131.2234 cm^3
• Polarizability: 51.49493 Å^3
• Polar Surface Area: 27.69 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Partition Coefficient: 5.71148

Product Information

• Purity: 95+%
• Salt Data: Br-